[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate

C19H18ClNO4S — CID 55488806

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C19H18ClNO4S/c1-11(18(22)21-14-10-13(20)7-8-15(14)24-2)25-19(23)17-9-12-5-3-4-6-16(12)26-17/h3-8,10-11,17H,9H2,1-2H3,(H,21,22)
InChIKeyALJGHSPGGWAXNR-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.94
Rot. Bonds5

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate (PubChem CID 55488806) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
PubChem CID55488806
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C19H18ClNO4S/c1-11(18(22)21-14-10-13(20)7-8-15(14)24-2)25-19(23)17-9-12-5-3-4-6-16(12)26-17/h3-8,10-11,17H,9H2,1-2H3,(H,21,22)
InChIKeyALJGHSPGGWAXNR-UHFFFAOYSA-N
XLogP3.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[1-oxo-1-(2-phenylanilino)propan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate
CID 55488887
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
N-(5-acetamido-2-methoxyphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42886816
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 7806467
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596580
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953599
N-(5-chloro-2-methoxyphenyl)-2-(2-fluorophenoxy)propanamide
CID 3318555
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597285
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7492929
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950775

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate (CID 55488806) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)C1Cc2ccccc2S1.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
The InChIKey is ALJGHSPGGWAXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-11(18(22)21-14-10-13(20)7-8-15(14)24-2)25-19(23)17-9-12-5-3-4-6-16(12)26-17/h3-8,10-11,17H,9H2,1-2H3,(H,21,22).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate has a molecular weight of 391.88 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55488806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).